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CAS No. : | 892845-59-9 | MDL No. : | MFCD11111892 |
Formula : | C7H3BrClF3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RRRFVMOJVRRZMM-UHFFFAOYSA-N |
M.W : | 275.45 | Pubchem ID : | 53414034 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.14 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 45.84 |
TPSA : | 9.23 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -4.71 cm/s |
Log Po/w (iLOGP) : | 2.52 |
Log Po/w (XLOGP3) : | 4.6 |
Log Po/w (WLOGP) : | 5.26 |
Log Po/w (MLOGP) : | 3.59 |
Log Po/w (SILICOS-IT) : | 3.73 |
Consensus Log Po/w : | 3.94 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.66 |
Solubility : | 0.00609 mg/ml ; 0.0000221 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.52 |
Solubility : | 0.00835 mg/ml ; 0.0000303 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.49 |
Solubility : | 0.00889 mg/ml ; 0.0000323 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.93 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H320-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
77% | To a solution of 1-Bromo-2-Chloro-4-(trifluoromethoxy)benzene (300 mg) in dry THF (1.3 mL) was added isopropylmagnesium chloride lithium chloride complex solution (1.3 M in THF, 1.0 mL) at 0 C. and the resulting mixture was stirred at ambient temperature for 2 h. Trimethyl borate (244 muL) was added at 0 C. and the reaction mixture was stirred at ambient temperature for 1 h. HCl (0.1 M, 1 mL) was added and the mixture was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduced pressure to yield the desired compound (77% yield). | |
77% | To a solution of 1 -Bromo-2-Chloro-4-(trifluoromethoxy)benzene (300 mg) in dry THF (1.3 mL) was added isopropylmagnesium chloride lithium chloride complex solution (1.3 M in THF, 1.0 mL) at 0 C and the resulting mixture was stirred at ambient temperature for 2 h. Trimethyl borate (244 pL) was added at 0 C and the reaction mixture was stirred at ambient temperature for 1 h. HCI (0.1 M, 1 mL) was added and the mixture was extracted with EtOAc. The combined organic layers were dried and the volatiles were removed under reduced pressure to yield the desired compound (77% yield). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
<strong>[892845-59-9]1-bromo-2-chloro-4-(trifluoromethoxy)benzene</strong> (0.25 g, 0.91 mmol) was added to an flame dried 50 mL round-bottomed flask charged with a stir bar containing tetrahydrofuran (4.0 mL). The solution was placed under Ar2, cooled to -78 C. and n-butyllithium in hexanes (1.1 M, 0.83 mL) was added dropwise. The reaction proceeded for 5 min at -78 C. and then was quickly poured over dry ice. The solvents were evaporated in vacuo and the subsequent oil was partitioned between H2O and hexanes. The aqueous was washed with hexanes (3*10 mL) and then the aqueous was acidified with 1N HCl (10 mL). The product was extracted with EtOAc (3*20 mL), washed with brine (3*10 mL), dried over MgSO4, and concentrated in vacuo. 1H NMR (500 MHz, CDCl3-d) delta ppm 8.11 (d, J=8.7 Hz, 1H) 7.39 (d, J=1.7 Hz, 1H) 7.22 (dd, J=8.8, 1.7 Hz, 1H); HPLC Ret: 6.65 min. |
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